General Information of the Compound
| Compound ID |
CP0959206
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| Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-12-(4-acetamidobutyl)-9-(4-aminobutyl)-3-(4-(2-aminoethoxy)benzyl)-9-methyl-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)-N4-(4-aminobutyl)succinamide
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| Structure |
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| Formula |
C83H119N21O19S
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| Molecular Weight |
1747.06
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(=O)NCCCCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C83H119N21O19S/c1-47(105)71-81(121)100-64(42-54-44-92-57-18-8-7-17-56(54)57)78(118)96-59(26-28-67(87)108)74(114)101-66(46-124-38-30-61(94-49(3)107)75(115)95-60(76(116)103-71)27-29-68(88)109)79(119)97-62(40-50-21-24-55(25-22-50)123-37-34-86)77(117)98-63(41-51-20-23-52-15-5-6-16-53(52)39-51)80(120)104-83(4,31-10-11-32-84)82(122)102-58(19-9-13-35-90-48(2)106)73(113)99-65(72(112)93-45-69(89)110)43-70(111)91-36-14-12-33-85/h5-8,15-18,20-25,39,44,47,58-66,71,92,105H,9-14,19,26-38,40-43,45-46,84-86H2,1-4H3,(H2,87,108)(H2,88,109)(H2,89,110)(H,90,106)(H,91,111)(H,93,112)(H,94,107)(H,95,115)(H,96,118)(H,97,119)(H,98,117)(H,99,113)(H,100,121)(H,101,114)(H,102,122)(H,103,116)(H,104,120)/t47-,58+,59+,60+,61+,62+,63+,64+,65+,66+,71+,83+/m1/s1
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| InChIKey |
UVRCQEKANCVBBK-YVMBCSLTSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound